MMsINC Database Search


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MMsINC code: MMs01457169

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CC(=O)c2ccc(cc2)CC)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O3/c1-4-15-7-9-16(10-8-15)18(24)13-23-19(25)21(3,22-20(23)26)17-11-5-14(2)6-12-17/h5-12H,4,13H2,1-3H3,(H,22,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1501 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.69191	SlogP: 3.51879	Reactive groups: 0

Topological Properties
Globularity: 0.0518592	Sterimol/B1: 3.25322	Sterimol/B2: 4.47133	Sterimol/B3: 4.80714
Sterimol/B4: 5.89937	Sterimol/L: 18.5174

Surface and Volume Properties
Accessible surface: 625.78	Positive charged surface: 368.123	Negative charged surface: 257.657	Volume: 344.125
Hydrophobic surface: 475.323	Hydrophilic surface: 150.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.